2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol

C13H22N2O4S — CID 79450522

IUPAC2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
SMILESCCn1cc(CC(CO)(CO)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C13H22N2O4S/c1-2-15-7-11(6-14-15)5-13(9-16,10-17)12-3-4-20(18,19)8-12/h6-7,12,16-17H,2-5,8-10H2,1H3
InChIKeyFTNCOQZQVPSOEK-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.15
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol

2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol (PubChem CID 79450522) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
PubChem CID79450522
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
SMILESCCn1cc(CC(CO)(CO)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C13H22N2O4S/c1-2-15-7-11(6-14-15)5-13(9-16,10-17)12-3-4-20(18,19)8-12/h6-7,12,16-17H,2-5,8-10H2,1H3
InChIKeyFTNCOQZQVPSOEK-UHFFFAOYSA-N
XLogP-0.15
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol with MolForge

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Related Compounds

2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 105411056
4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole
CID 112571071
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
CID 105083234
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
CID 105114914
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79449722
1-(4-tert-butylcyclohexyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 65401293
3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79447848
N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 74248943
4-tert-butyl-1-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-ol
CID 62126069
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol (CID 79450522) is 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol is CCn1cc(CC(CO)(CO)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is FTNCOQZQVPSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-15-7-11(6-14-15)5-13(9-16,10-17)12-3-4-20(18,19)8-12/h6-7,12,16-17H,2-5,8-10H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol?
2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 302.40 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79450522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).